(2S)-1-((S)-4-amino-2-((R)-2-((R)-2-amino-3-(4-hydroxyphenyl)propanamido)-3-(pyridin-4-yl)propanamido)-4-oxobutanoyl)-N-((8S,11S,17S)-8-((S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-ylcarbamoyl)-3-imino-11-isobutyl-10,13,16-trioxo-18-phenyl-2,4,9,12,14,15-hexaazaoctadecan-17-yl)-4-hydroxypyrrolidine-2-carboxamide

ID: ALA3314214

Chembl Id: CHEMBL3314214

PubChem CID: 118707483

Max Phase: Preclinical

Molecular Formula: C60H79N17O12

Molecular Weight: 1230.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CC(O)CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O

Standard InChI:  InChI=1S/C60H79N17O12/c1-33(2)24-45(54(84)69-43(14-9-21-67-59(64)65-3)53(83)70-44(51(63)81)28-37-31-68-42-13-8-7-12-40(37)42)74-60(89)76-75-56(86)47(26-34-10-5-4-6-11-34)72-57(87)49-29-39(79)32-77(49)58(88)48(30-50(62)80)73-55(85)46(27-36-19-22-66-23-20-36)71-52(82)41(61)25-35-15-17-38(78)18-16-35/h4-8,10-13,15-20,22-23,31,33,39,41,43-49,68,78-79H,9,14,21,24-30,32,61H2,1-3H3,(H2,62,80)(H2,63,81)(H,69,84)(H,70,83)(H,71,82)(H,72,87)(H,73,85)(H,75,86)(H3,64,65,67)(H2,74,76,89)/t39?,41-,43+,44+,45+,46-,47+,48+,49+/m1/s1

Standard InChI Key:  ABYBGYIGCRAKEK-MPULGSBDSA-N

Alternative Forms

1. Parent:

   

   ALA3314214

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1230.40

Molecular Weight (Monoisotopic): 1229.6094

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Asami T, Nishizawa N, Matsui H, Takatsu Y, Suzuki A, Kiba A, Terada M, Nishibori K, Nakayama M, Ban J, Matsumoto S, Tarui N, Ikeda Y, Yamaguchi M, Kusaka M, Ohtaki T, Kitada C..  (2014)  Physicochemically and pharmacokinetically stable nonapeptide KISS1 receptor agonists with highly potent testosterone-suppressive activity.,  57  (14): [PMID:24918545] [10.1021/jm5005489]

Source

Source(1):

• Scientific Literature